Mrv1572004221606132D          

 48 47  0  0  0  0            999 V2000
    1.1432    1.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -0.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417    0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167   -0.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292   -0.1925    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5721    1.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -1.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -0.1925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9305    1.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0739   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6437   -0.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9457    0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7707   -0.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0727    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9305    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3595    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2161   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -0.1925    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.3595    1.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2161   -1.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5016    0.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6450   -0.1925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.6175    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5395   -6.7925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -6.7925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.6675    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1105   -3.4925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -3.4925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.7925    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.4925    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 22 21  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 23  1  0  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 24  2  0  0  0  0
 28 25  2  0  0  0  0
 29 22  1  0  0  0  0
 29 25  1  0  0  0  0
 30 23  1  0  0  0  0
 30 24  1  0  0  0  0
 33 31  2  0  0  0  0
 34 32  2  0  0  0  0
 35 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 33  1  0  0  0  0
 38 34  1  0  0  0  0
 38 37  2  0  0  0  0
 39 35  2  0  0  0  0
 39 38  1  0  0  0  0
 40 36  2  0  0  0  0
 40 37  1  0  0  0  0
 47 39  1  0  0  0  0
 47 41  1  0  0  0  0
 47 42  2  0  0  0  0
 47 43  2  0  0  0  0
 48 40  1  0  0  0  0
 48 44  1  0  0  0  0
 48 45  2  0  0  0  0
 48 46  2  0  0  0  0
M  CHG  4  11   1  26   1  41  -1  44  -1
M  END
> <DATABASE_ID>
CHEM019900

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(OC(C)=O)C(=O)OCC[N+](C)(C)C.CC(OC(C)=O)C(=O)OCC[N+](C)(C)C.[O-]S(=O)(=O)C1=CC=CC2=C1C=CC=C2S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C10H20NO4.C10H8O6S2/c2*1-8(15-9(2)12)10(13)14-7-6-11(3,4)5;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2*8H,6-7H2,1-5H3;1-6H,(H,11,12,13)(H,14,15,16)/q2*+1;/p-2

> <INCHI_KEY>
HELVYVGHOJPCEV-UHFFFAOYSA-L

> <FORMULA>
C30H46N2O14S2

> <MOLECULAR_WEIGHT>
722.82

> <EXACT_MASS>
722.239046517

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
24.66073132665106

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((2-{[2-(acetyloxy)propanoyl]oxy}ethyl)trimethylazanium) naphthalene-1,5-disulfonate

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
1.3245360059999995

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.9286664933416215

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.716889779232168

> <JCHEM_POLAR_SURFACE_AREA>
114.39999999999998

> <JCHEM_REFRACTIVITY>
61.50980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis((2-{[2-(acetyloxy)propanoyl]oxy}ethyl)trimethylazanium) 1,5-naphthalenedisulfonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Aclatonium napadisilate

> <CAS>
55077-30-0

$$$$